Abstract
Due to the multi-radical characteristics, two polycyclic aromatic hydrocarbon (PAH) moleculesmay form a dimer through their Π electrons, which leads to soot nuclcuation. In this work, we studied the reaction paths of Π electron soot nucleation using quantum-chemical methods, and obtained the potential energy surface of the open-shell singlet reaction path, which showsthe reaction energy barriers are lower than the energy of the reactants, because of the multi-radical characteristic and the dispersion force of the PAHs. Hence, the reactions of Π electron soot nucleation are fast. Finally, the open-shell singlet reaction path was compared with the closed-shell singlet path to demonstrate the important role of the Π electrons in this soot nucleation process.
Original language | English (US) |
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Pages (from-to) | 891-895 |
Number of pages | 5 |
Journal | Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics |
Volume | 37 |
Issue number | 4 |
State | Published - Apr 1 2016 |
All Science Journal Classification (ASJC) codes
- General Materials Science
- Condensed Matter Physics
- Mechanical Engineering
Keywords
- Dimerization
- Multi-radical characteristic
- Nucleation
- Open-shell singlet
- Potential energy surface
- Soot
- Π electrons